(2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid

C18H20ClNO2S — CID 122124728

IUPAC(2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H20ClNO2S/c1-12-16(18(21)22)3-2-10-20(12)11-15-8-9-17(23-15)13-4-6-14(19)7-5-13/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t12-,16-/m1/s1
InChIKeyIAHURPHCJMBVKF-MLGOLLRUSA-N
MW349.88 g/mol
LogP4.75
Rot. Bonds4

About (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124728) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124728
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name(2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H20ClNO2S/c1-12-16(18(21)22)3-2-10-20(12)11-15-8-9-17(23-15)13-4-6-14(19)7-5-13/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t12-,16-/m1/s1
InChIKeyIAHURPHCJMBVKF-MLGOLLRUSA-N
XLogP4.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124755
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124631
1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040447
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124676
(2R,3R)-1-[(4-cyclopropylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125097
7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046509
(2R)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038242
1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 114867000
(2S)-1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038693
2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanamide
CID 42948770
(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124808

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124728) is (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is IAHURPHCJMBVKF-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-12-16(18(21)22)3-2-10-20(12)11-15-8-9-17(23-15)13-4-6-14(19)7-5-13/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t12-,16-/m1/s1.
What are the key properties of (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 349.88 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).